Geometry & MOs

Info

ID:	228779
PubChem CID:	87565763
Reduced:	O9C20H40 (1)
Stoich.:	A9B20C40 (1)
Weight, g/mol:	519.175869
ΔH_f, kcal/mol:	-452.8
Dipole, Da:	8.76
IP(EA), eV:	-9.8(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(2-oxobutyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride

Drug info:

PubChemData

Smile

CCCCOC(CC(=O)O)C(=O)O.C(CCOCCCCOCCCCO)CO

DOS

IR

Vibrations